RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics - Archive ouverte HAL
Article Dans Une Revue Bioinformatics Année : 2022

RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics

Résumé

Motivation Density Peaks is a widely spread clustering algorithm that has been previously applied to Molecular Dynamics (MD) simulations. Its conception of cluster centers as elements displaying both a high density of neighbors and a large distance to other elements of high density, particularly fits the nature of a geometrical converged MD simulation. Despite its theoretical convenience, implementations of Density Peaks carry a quadratic memory complexity that only permits the analysis of relatively short trajectories. Results Here, we describe DP+, an exact novel implementation of Density Peaks that drastically reduces the RAM consumption in comparison to the scarcely available alternatives designed for MD. Based on DP+, we developed RCDPeaks, a refined variant of the original Density Peaks algorithm. Through the use of DP+, RCDPeaks was able to cluster a one-million frames trajectory using less than 4.5 GB of RAM, a task that would have taken more than 2 TB and about 3× more time with the fastest and less memory-hunger alternative currently available. Other key features of RCDPeaks include the automatic selection of parameters, the screening of center candidates and the geometrical refining of returned clusters.
Fichier principal
Vignette du fichier
RCDPeaks.pdf (673.94 Ko) Télécharger le fichier
Origine Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-03767732 , version 1 (23-11-2022)

Identifiants

Citer

Daniel Platero-Rochart, Roy González-Alemán, Erix Hernández-Rodríguez, Fabrice Leclerc, Julio Caballero, et al.. RCDPeaks: memory-efficient density peaks clustering of long molecular dynamics. Bioinformatics, 2022, 38 (7), pp.1863-1869. ⟨10.1093/bioinformatics/btac021⟩. ⟨hal-03767732⟩
41 Consultations
128 Téléchargements

Altmetric

Partager

More